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RC21 results

Density functional: SCAN

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0) D3(BJ)
1 1e 1p1 me -1 1 1 23.43 7.38 7.69 7.91
2 1e 1p2 1p3 -1 1 1 26.66 6.84 7.23 7.49
3 2e 2p1 me -1 1 1 24.74 8.60 8.88 9.00
4 2e 2p2 2p3 -1 1 1 59.44 3.59 4.05 4.14
5 3e 3p1 3p2 -1 1 1 57.93 4.13 4.22 4.24
6 3e 3int1 -1 1 36.56 -3.01 -2.99 -3.05
7 3e 3int2 -1 1 17.91 -1.10 -1.10 -1.12
8 3e 3int3 -1 1 16.80 -2.15 -2.18 -2.19
9 3e 3p2 3p3 -1 1 1 49.85 3.55 3.62 3.63
10 4e 4p me -1 1 1 45.16 3.58 3.82 4.04
11 5e 5p me -1 1 1 22.24 2.25 2.51 2.72
12 6e 6int -1 1 -6.72 1.17 1.08 1.04
13 6e 6p1 ethylene -1 1 1 21.21 4.94 5.35 5.58
14 6e 6p3 me -1 1 1 22.03 7.12 7.41 7.62
15 6e 1p2 pr -1 1 1 28.12 7.23 7.68 7.92
16 7e 7p1 7p2 -1 1 1 -0.73 10.32 10.58 10.70
17 7e 7p3 7p4 -1 1 1 50.66 6.83 7.22 7.43
18 7e 7p5 7p6 -1 1 1 30.38 25.62 25.84 25.94
19 8e 8p1 ethylene -1 1 1 49.73 4.38 4.86 5.24
20 9e 9p1 9p2 -1 1 1 32.81 9.12 9.43 9.63
21 10e 10p1 10p2 -1 1 1 126.56 9.27 9.46 9.85
MD 5.70 5.94 6.08
MAD 6.29 6.53 6.69
RMSD 8.10 8.31 8.45